5SHX
Crystal Structure of human phosphodiesterase 10 in complex with 2-methyl-3-pyrrolidin-1-ylquinoxaline
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2010-04-23 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.000000 |
Spacegroup name | H 3 |
Unit cell lengths | 135.190, 135.190, 235.666 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.490 - 2.160 |
R-factor | 0.1978 |
Rwork | 0.195 |
R-free | 0.24410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse model |
RMSD bond length | 0.008 |
RMSD bond angle | 1.461 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 43.490 | 43.490 | 2.220 |
High resolution limit [Å] | 2.160 | 9.660 | 2.160 |
Rmerge | 0.105 | 0.024 | 1.525 |
Rmeas | 0.117 | 0.026 | 1.683 |
Total number of observations | 473590 | ||
Number of reflections | 83547 | 951 | 6433 |
<I/σ(I)> | 13.33 | 58.37 | 1.22 |
Completeness [%] | 97.0 | 98.9 | 100 |
Redundancy | 5.669 | 5.767 | 5.623 |
CC(1/2) | 0.998 | 0.999 | 0.451 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 295 | 5-20 mg/mL protein in 25mM HEPES/NaOH pH7.5, 150mM NaCl, 50mM BME mixed 1:1 with reservoir 0.1M HEPES/NaOH pH7.5, 30% PEG550MME, 50mM MgCl2 |